[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol

C22H45FO3Si2 — CID 10365542

IUPAC[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCF
InChIInChI=1S/C22H45FO3Si2/c1-21(2,3)27(7,8)25-19-14-13-17(16-24)20(18(19)12-11-15-23)26-28(9,10)22(4,5)6/h13,18-20,24H,11-12,14-16H2,1-10H3/t18-,19-,20+/m1/s1
InChIKeyDMNLFEGCFLLUNK-AQNXPRMDSA-N
MW432.77 g/mol
LogP6.46
Rot. Bonds8

About [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol

[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol (PubChem CID 10365542) has the molecular formula C22H45FO3Si2 and a molecular weight of 432.77 g/mol. Its IUPAC name is [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol
PubChem CID10365542
Molecular FormulaC22H45FO3Si2
Molecular Weight432.77 g/mol
Exact Mass432.29
IUPAC Name[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCF
InChIInChI=1S/C22H45FO3Si2/c1-21(2,3)27(7,8)25-19-14-13-17(16-24)20(18(19)12-11-15-23)26-28(9,10)22(4,5)6/h13,18-20,24H,11-12,14-16H2,1-10H3/t18-,19-,20+/m1/s1
InChIKeyDMNLFEGCFLLUNK-AQNXPRMDSA-N
XLogP6.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol?
The IUPAC name of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol (CID 10365542) is [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol.
What is the SMILES notation for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol?
The canonical SMILES for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1CC=C(CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCF.
What is the InChIKey of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol?
The InChIKey is DMNLFEGCFLLUNK-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H45FO3Si2/c1-21(2,3)27(7,8)25-19-14-13-17(16-24)20(18(19)12-11-15-23)26-28(9,10)22(4,5)6/h13,18-20,24H,11-12,14-16H2,1-10H3/t18-,19-,20+/m1/s1.
What are the key properties of [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol?
[(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol has a molecular weight of 432.77 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexen-1-yl]methanol is sourced from PubChem (CID 10365542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).